extractDrugAutocorrelationMass: Calculate the Moreau-Broto Autocorrelation Descriptors using...
In Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery
Description
Usage
Arguments
Details
Value
Author(s)
References
Examples
Description
Calculate the Moreau-Broto Autocorrelation Descriptors using Atomic Weight
Usage
1
extractDrugAutocorrelationMass(molecules, silent = TRUE)
Arguments
molecules
Parsed molucule object.
silent
Logical. Whether the calculating process
should be shown or not, default is TRUE.
Details
Calculates the ATS autocorrelation descriptor,
where the weight equal to the scaled atomic mass.
Value
A data frame, each row represents one of the molecules,
each column represents one feature. This function returns 5 columns named
ATSm1, ATSm2, ATSm3, ATSm4, ATSm5.
Author(s)
Nan Xiao <https://nanx.me>
References
Moreau, Gilles, and Pierre Broto.
The autocorrelation of a topological structure: a new molecular descriptor.
Nouv. J. Chim 4 (1980): 359-360.
Examples
1
2
3
4
5
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugAutocorrelationMass(mol)
head(dat)
Rcpi documentation built on Nov. 8, 2020, 8:23 p.m.
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Description Usage Arguments Details Value Author(s) References Examples
Description
Calculate the Moreau-Broto Autocorrelation Descriptors using Atomic Weight
Usage
1 | extractDrugAutocorrelationMass(molecules, silent = TRUE)
|
Arguments
molecules |
Parsed molucule object. |
silent |
Logical. Whether the calculating process
should be shown or not, default is |
Details
Calculates the ATS autocorrelation descriptor, where the weight equal to the scaled atomic mass.
Value
A data frame, each row represents one of the molecules,
each column represents one feature. This function returns 5 columns named
ATSm1, ATSm2, ATSm3, ATSm4, ATSm5.
Author(s)
Nan Xiao <https://nanx.me>
References
Moreau, Gilles, and Pierre Broto. The autocorrelation of a topological structure: a new molecular descriptor. Nouv. J. Chim 4 (1980): 359-360.
Examples
1 2 3 4 5 | smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugAutocorrelationMass(mol)
head(dat)
|
R Package Documentation
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We want your feedback!
Note that we can't provide technical support on individual packages. You should contact the package authors for that.
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